Information card for entry 1519759

Structure parameters

• Formula: C11 H10 Br2 N2
• Calculated formula: C11 H10 Br2 N2
• SMILES: Brc1cc(Br)cc2n3CCCCc3nc12
• Title of publication: One-pot hydrogen peroxide and hydrohalic Acid induced ring closure and selective aromatic halogenation to give new ring-fused benzimidazoles.
• Authors of publication: Gurry, Michael; Sweeney, Martin; McArdle, Patrick; Aldabbagh, Fawaz
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 11
• Pages of publication: 2856 - 2859
• a: 14.9133 ± 0.0011 Å
• b: 10.5056 ± 0.0007 Å
• c: 7.3297 ± 0.0008 Å
• α: 90°
• β: 103.561 ± 0.009°
• γ: 90°
• Cell volume: 1116.35 ± 0.17 ų
• Cell temperature: 299.5 ± 0.4 K
• Ambient diffraction temperature: 299.5 ± 0.4 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No